1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C25H26ClF3N6O2 — CID 163396962

IUPAC1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCNCC4)nc3)C2)c1C(F)(F)F
InChIInChI=1S/C25H26ClF3N6O2/c26-17-4-5-19(16-3-6-22(31-13-16)33-10-7-30-8-11-33)21(12-17)34-9-1-2-18(15-34)35-23(25(27,28)29)20(14-32-35)24(36)37/h3-6,12-14,18,30H,1-2,7-11,15H2,(H,36,37)
InChIKeyBANWMWZFJDHKMM-UHFFFAOYSA-N
MW534.97 g/mol
LogP4.57
Rot. Bonds5

About 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163396962) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID163396962
Molecular FormulaC25H26ClF3N6O2
Molecular Weight534.97 g/mol
Exact Mass534.18
IUPAC Name1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCNCC4)nc3)C2)c1C(F)(F)F
InChIInChI=1S/C25H26ClF3N6O2/c26-17-4-5-19(16-3-6-22(31-13-16)33-10-7-30-8-11-33)21(12-17)34-9-1-2-18(15-34)35-23(25(27,28)29)20(14-32-35)24(36)37/h3-6,12-14,18,30H,1-2,7-11,15H2,(H,36,37)
InChIKeyBANWMWZFJDHKMM-UHFFFAOYSA-N
XLogP4.57
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396951
ethyl 1-[1-[5-chloro-2-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163396914
1-[1-[5-chloro-2-[4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 169225288
1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396976
1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163397023
1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396939
1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 169225312
ethyl 1-[1-[5-chloro-2-(2-fluoro-4-piperazin-1-ylphenyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163397064
1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163396937
ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163397074
propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
CID 163397003
ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluorocyclopropanecarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163396996

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 163396962) is 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCNCC4)nc3)C2)c1C(F)(F)F.
What is the InChIKey of 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BANWMWZFJDHKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c26-17-4-5-19(16-3-6-22(31-13-16)33-10-7-30-8-11-33)21(12-17)34-9-1-2-18(15-34)35-23(25(27,28)29)20(14-32-35)24(36)37/h3-6,12-14,18,30H,1-2,7-11,15H2,(H,36,37).
What are the key properties of 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 534.97 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-(6-piperazin-1-yl-3-pyridinyl)phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163396962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).